[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone

C27H32N4O2 — CID 148598739

IUPAC[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone
SMILESCNc1ccc(C2CN(C(=O)c3cc(-c4nc(C5CCOC5)[nH]c4C)c(C)cc3C)C2)cc1
InChIInChI=1S/C27H32N4O2/c1-16-11-17(2)24(12-23(16)25-18(3)29-26(30-25)20-9-10-33-15-20)27(32)31-13-21(14-31)19-5-7-22(28-4)8-6-19/h5-8,11-12,20-21,28H,9-10,13-15H2,1-4H3,(H,29,30)
InChIKeyNCCCDKXWYQLJPW-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.79
Rot. Bonds5

About [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone

[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone (PubChem CID 148598739) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone
PubChem CID148598739
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone
SMILESCNc1ccc(C2CN(C(=O)c3cc(-c4nc(C5CCOC5)[nH]c4C)c(C)cc3C)C2)cc1
InChIInChI=1S/C27H32N4O2/c1-16-11-17(2)24(12-23(16)25-18(3)29-26(30-25)20-9-10-33-15-20)27(32)31-13-21(14-31)19-5-7-22(28-4)8-6-19/h5-8,11-12,20-21,28H,9-10,13-15H2,1-4H3,(H,29,30)
InChIKeyNCCCDKXWYQLJPW-UHFFFAOYSA-N
XLogP4.79
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone?
The IUPAC name of [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone (CID 148598739) is [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone is CNc1ccc(C2CN(C(=O)c3cc(-c4nc(C5CCOC5)[nH]c4C)c(C)cc3C)C2)cc1.
What is the InChIKey of [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone?
The InChIKey is NCCCDKXWYQLJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-16-11-17(2)24(12-23(16)25-18(3)29-26(30-25)20-9-10-33-15-20)27(32)31-13-21(14-31)19-5-7-22(28-4)8-6-19/h5-8,11-12,20-21,28H,9-10,13-15H2,1-4H3,(H,29,30).
What are the key properties of [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone?
[2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone has a molecular weight of 444.58 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dimethyl-5-[5-methyl-2-(oxolan-3-yl)-1H-imidazol-4-yl]phenyl]-[3-[4-(methylamino)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 148598739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).